N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 543579
• 分子式: C19H21ClN4OS2
• 平均质量: 420.97924
• 单一同位素质量: 420.08453099
• SMILES: n1(c(nnc1CNC(=O)c1sccc1)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2cccs2)nnc1SCc1ccccc1Cl)C
• InChI: InChI=1S/C19H21ClN4OS2/c1-13(2)11-24-17(10-21-18(25)16-8-5-9-26-16)22-23-19(24)27-12-14-6-3-4-7-15(14)20/h3-9,13H,10-12H2,1-2H3,(H,21,25)
• InChIKey: GRZHEEIKGZAJBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-({5-[(2-chlorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -6.62

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.979929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6843204
• LogD (pH = 7.4): 4.684347
• Log P: 4.6843476
• 摩尔折射率: 114.3733 cm^3
• 极化性: 42.88946 Å^3
• 极化表面积: 59.81 Å^2